methyl ((2-(β-bis((3,5-dimethylpyrazol-1-yl)methyl)amino)propyl)amino)cyclopent-1-ene-dithiocarboxylate | 174280-58-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: methyl ((2-(β-bis((3,5-dimethylpyrazol-1-yl)methyl)amino)propyl)amino)cyclopent-1-ene-dithiocarboxylate
• 英文别名: Methyl 2-[2-[bis[(3,5-dimethylpyrazol-1-yl)methyl]amino]propylamino]cyclopentene-1-carbodithioate
• CAS: 174280-58-1
• 化学式: C₂₂H₃₄N₆S₂
• 分子量: 446.684
• InChiKey: KSXSOFBOVNJOQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  30
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  108
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl ((2-(β-bis((3,5-dimethylpyrazol-1-yl)methyl)amino)propyl)amino)cyclopent-1-ene-dithiocarboxylate 以 乙醇 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Bhattacharyya, Sudeep; Weakley, Timothy J. R.; Chaudhury, Muktimoy, Inorganic Chemistry, 1999, vol. 38, p. 633 - 638

  摘要：

  DOI：

文献信息

• An Unusual Cu(II) Mediated C–N Single Bond Cleavage of Pentacoordinating N4S Ligands: Control of Copper Coordination Geometry by Modified Ligand Structure
  作者：Dipesh Ghosh

  DOI：10.14233/ajchem.2019.22295

  日期：2019.10.12

  Complexation of copper(II) with penta-coordinated N4S ligands in alcohols proceeded through unusual reaction paths involving C-N bond cleavage process. The products are square planar compound with a modified ligand structure that includes an alkoxy group provided by the solvent. The complexes are characterized by single crystal XRD, elemental analyses, IR, UV-visible and EPR spectroscopic techniques

  铜(II)与五配位N4S配体在醇中的络合通过涉及CN键断裂过程的不寻常反应路径进行。该产品是具有改性配体结构的方形平面化合物，其中包括由溶剂提供的烷氧基。通过单晶 XRD、元素分析、红外、紫外-可见和 EPR 光谱技术对配合物进行了表征。循环伏安法显示，随着烷氧基供体强度的增加，Cu(II)/Cu(I)还原变得更加困难。
• Syntheses, structure and properties of cobalt-(II) and -(III) complexes of pentadentate N4S ligands with appended pyrazolyl groups: evidence for cobalt(II)–dioxygen reversible binding
  作者：Sudeep Bhattacharyya、Dipesh Ghosh、Suman Mukhopadhyay、William P. Jensen、Edward R. T. Tiekink、Muktimoy Chaudhury

  DOI：10.1039/b005906o

  日期：——

  Cobalt-(II) and -(III) complexes of pentadentate N4S ligands based on methyl 2-aminocyclopent-1-ene-1-carbodithioate with appended pyrazolyl groups (3,5-Me2C3HN2CH2)2NCH(R)CH2NHC5H6C(S)SCH3 (R = H, Hmmecd; CH3, Hmmpcd) have been prepared and characterised by IR, 1H NMR and electronic spectroscopy. Two of these compounds have also structurally been characterised by X-ray single crystal diffraction analyses

  五齿N 4 S的钴- （II）和-（III）配合物配体 基于 2-氨基环戊-1-烯-1-碳二硫代甲酯制备了带有附加吡唑基的（3,5-Me 2 C 3 HN 2 CH 2）2 NCH（R）CH 2 NHC 5 H 6 C（S）SCH 3（R = H，Hmmecd; CH 3，Hmmpcd）并具有以下特征红外， 1 H NMR 和 电子光谱学。这些化合物中的两种还通过X射线单晶衍射分析进行了结构表征。钴（II）的[CO（mmpcd）] CLO 4，1，示出了五配位，三角双锥几何而其钴（III）对应，[CO（mmpcd）CL] CLO 4，2，揭示了一个六配位氯化物使八面体结构变形配体在赤道平面上 在dmf或乙腈溶液中，1可以可逆地结合双氧，如EPR光谱在低温下记录。金属-分子氧在结合1点似乎是弱，可能是由于它的三角双锥结构和硫供体的在存在配体 框架。 电子光谱的钴（III）配合物在近紫外区域显示两个LMCT带，暂时分配给S→Co
• Zinc(II) and Copper(II) Complexes of Pentacoordinating (N₄S) Ligands with Flexible Pyrazolyl Arms:  Syntheses, Structure, and Redox and Spectroscopic Properties
  作者：Sudeep Bhattacharyya、Sujit Baran Kumar、Subodh Kanti Dutta、Edward R. T. Tiekink、Muktimoy Chaudhury

  DOI：10.1021/ic950594k

  日期：1996.1.1

  Zinc(II) and copper(II) complexes of two new potentially pentadentate ligands based on methyl 2-aminocyclopent-1-ene-1-dithiocarboxylate with pendent pyrazolyl groups (Me(2)pzCH(2))(2)NC(2)H(3)RNHC(5)H(6)CSSCH(3) (R = H, Hmmecd, and R = CH3, Hmmpcd, both having N4S donor atoms set) have been reported. The molecular structures of [Zn(mmpcd)]ClO4 (1b) and [Cu(mmpcd)]ClO4 (2b) show a distorted trigonal bipyramidal geometry for the Zn(II) ion and a square pyramidal geometry for the Cu(II) ion. 1b crystallizes in the triclinic space group , a = 9.900(3) Angstrom, b = 15.379(5) Angstrom, c = 8.858(2) Angstrom alpha = 99.93(2)degrees, beta = 93.62(2)degrees, gamma = 100.38(2)degrees, V = 1300.5(7) Angstrom(3), and Z = 2; while 2b crystallizes in the monoclinic space group P-21/n, a = 12.859(6) Angstrom, b = 12.642(3) Angstrom, c = 16.503(2) Angstrom, beta = 102.67(2)degrees, V = 2617(1) Angstrom(3), and Z = 4. The structures were refined to final R = 0.042 for 1b and 0.049 for 2b. The EPR and electronic spectroscopic studies showed that the copper(II) species doped into zinc(II) complex adopts the zinc(II) trigonal bipyramidal structure. The cyclic voltammetric measurements indicated one-electron reversible reduction of the copper(II) complex occurring at -0.74 V, while irreversible oxidation to copper (III) takes place at +0.75 V (vs Ag/AgNO3).